Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.
Compound
| ID: | t246 | |
|---|---|---|
| Name: | theobromine | |
| Description: | ||
| Labels: | ||
| CAS: | 83-67-0 | |
| InChi Code: | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.52 |
Bergström, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and local computational models for aqueous solubility prediction of drug-like molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1477–1488. https://doi.org/https://doi.org/10.1021/ci049909h |
| -0.684 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.278 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -1.402 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |